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About crest-feedstock

Feedstock license: BSD-3-Clause

Home: https://crest-lab.github.io/crest-docs/

Package license: LGPL-3.0-or-later

Summary: Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package

Development: https://github.com/crest-lab/crest

Documentation: https://crest-lab.github.io/crest-docs/

This is the official repository of the CREST. The program was originally developed by the Grimme group at the University of Bonn as is an extension to the xtb program to drive semiempirical quantum mechanical calculations for the exploration of chemical space. Since then several functionalities have been added to the code. In its current state, the program provides a variety of sampling procedures, for example for improved thermochemistry, or explicit solvation and analysis of structure ensembles.

Current build status

Current release info

Name	Downloads	Version	Platforms

Installing crest

Installing crest from the conda-forge channel can be achieved by adding conda-forge to your channels with:

conda config --add channels conda-forge
conda config --set channel_priority strict

Once the conda-forge channel has been enabled, crest can be installed with conda:

conda install crest

or with mamba:

mamba install crest

It is possible to list all of the versions of crest available on your platform with conda:

conda search crest --channel conda-forge

or with mamba:

mamba search crest --channel conda-forge

Alternatively, mamba repoquery may provide more information:

# Search all versions available on your platform:
mamba repoquery search crest --channel conda-forge

# List packages depending on `crest`:
mamba repoquery whoneeds crest --channel conda-forge

# List dependencies of `crest`:
mamba repoquery depends crest --channel conda-forge

About conda-forge

conda-forge is a community-led conda channel of installable packages. In order to provide high-quality builds, the process has been automated into the conda-forge GitHub organization. The conda-forge organization contains one repository for each of the installable packages. Such a repository is known as a feedstock.

A feedstock is made up of a conda recipe (the instructions on what and how to build the package) and the necessary configurations for automatic building using freely available continuous integration services. Thanks to the awesome service provided by Azure, GitHub, CircleCI, AppVeyor, Drone, and TravisCI it is possible to build and upload installable packages to the conda-forge anaconda.org channel for Linux, Windows and OSX respectively.

To manage the continuous integration and simplify feedstock maintenance conda-smithy has been developed. Using the conda-forge.yml within this repository, it is possible to re-render all of this feedstock's supporting files (e.g. the CI configuration files) with conda smithy rerender.

For more information please check the conda-forge documentation.

Terminology

feedstock - the conda recipe (raw material), supporting scripts and CI configuration.

conda-smithy - the tool which helps orchestrate the feedstock. Its primary use is in the construction of the CI .yml files and simplify the management of many feedstocks.

conda-forge - the place where the feedstock and smithy live and work to produce the finished article (built conda distributions)

Updating crest-feedstock

If you would like to improve the crest recipe or build a new package version, please fork this repository and submit a PR. Upon submission, your changes will be run on the appropriate platforms to give the reviewer an opportunity to confirm that the changes result in a successful build. Once merged, the recipe will be re-built and uploaded automatically to the conda-forge channel, whereupon the built conda packages will be available for everybody to install and use from the conda-forge channel. Note that all branches in the conda-forge/crest-feedstock are immediately built and any created packages are uploaded, so PRs should be based on branches in forks and branches in the main repository should only be used to build distinct package versions.

In order to produce a uniquely identifiable distribution:

• If the version of a package is not being increased, please add or increase the build/number.
• If the version of a package is being increased, please remember to return the build/number back to 0.

Feedstock Maintainers

• @awvwgk
• @jan-janssen